基本情報
- CAS
540-42-1- 標準SMILES
CCC(=O)OCC(C)C- InChIKey
FZXRXKLUIMKDEL-UHFFFAOYSA-N- 分子式
- C7H14O2
- 平均分子量
- 130.18 g/mol
- 単同位体質量
- 130.09937969
概要
Isobutyl propionate appears as a colorless liquid. Less dense than water. Vapors heavier than air. May be mildly toxic by ingestion, inhalation and skin absorption. Used to make plastics.
名称と識別子
- 優先名称
- Isobutyl propionate
- IUPAC
- 2-methylpropyl propanoate
- 現地名
- プロピオン酸イソブチル
- 英語名
- Isobutyl propionate
- 分子式
- C7H14O2
- 分子量
- 130.18
名称と別名
Isobutyl propionate540-42-1Isobutyl propanoate2-METHYLPROPYL PROPANOATEPropanoic acid, 2-methylpropyl esterPropionic acid, isobutyl esterFEMA No. 22128Q382JSY9TNSC-8450DTXSID8060240RefChem:149098DTXCID0041565
名称をさらに表示
プロピオン酸イソブチルプロピオン酸2-メチルプロピルプロパン酸2-メチルプロピルプロピオン酸(2-メチルプロピル)イソブチルプロピオネ-トFEMA 2212i-ButylpropionatIsobutylpropionatBUTYL ISO, PROPIONATEIsobutylPropionate>iso-Butyl n-propionate
208-746-0Propionic Acid Isobutyl Ester2-Methylpropyl propionate2-Methyl-1-propyl propanoateiso-Butyl n-propionateMFCD00009307Isobutyl ester of propanoic acidWE(3:0(2Me)/3:0)
データベース識別子
- CAS
540-42-1- PubChem CID
- 10895
- DTXSID
DTXSID8060240- ChEBI
CHEBI:88813- UNII
- 8Q382JSY9T
物性
構造計算による物性
- XLogP
- 2.2
- 極性表面積
- 26.3 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 4
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 86.9
実験および物理化学的性質
Chemical ClassesFlammable agents - 3rd degree
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Isobutyl propionate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.861-0.867
Flavoring AgentsEU Flavoring substances
Solubility
1700 mg/L @ 25 °C (exp)
miscible with alcohol; soluble in most organic solvents; insoluble in water
(in ethanol)
Boiling Point
66.00 to 67.00 °C. @ 60.00 mm Hg
137-138 °C
Melting Point-71.4 °C
Refractive Index1.395-1.400
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 0.7% (11 of 1504) of reports.
Warning
H226 (99.3%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1504 reports by companies from 5 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Propanoic acid, 2-methylpropyl ester
Propanoic acid, 2-methylpropyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Propanoic acid, 2-methylpropyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Isobutyl propionate: Does not have an individual approval but may be used under an appropriate group standard
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
Other Safety InformationIMAP assessments - Propanoic acid, 2-methylpropyl ester: Human health tier I assessment
DOT LabelFlammable Liquid
Fire Hazards
Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.
Health Hazards
Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
· May cause toxic effects if inhaled or absorbed through skin.
化学と産業
薬理情報
Cellular LocationsCytoplasm
用途と製造
U.S. Production2023: <50,000 lb
Industry UsesIntermediate
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Propanoic acid, 2-methylpropyl ester: ACTIVE
応用分野
用途有機合成原料。
天然物の起源Reported found in grapes, hop oil, apple, pear, rum, apricot, melon, Gruyere and Parmesan cheese, cider, mushroom, quince, Bourbon vanilla and spineless monkey orange
使用manufacture of fruit essences.
一般的な説明A colorless liquid. Flash point of 86°F. Less dense than water. Vapors heavier than air. May be mildly toxic by ingestion, inhalation and skin absorption. Used to make plastics.
調製方法
製造方法By direct esterification or by reacting propionyl chloride with isobutyl alcohol in the presence of Mg dust in ether solution.
上流・下流製品情報
上流原料
関連反応
0 件
現在のフィルター条件では反応記録がありません。
化合物ノート
読み込み中…